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NCID-ZINC05824101

 MMsINC code: MMs02503200
Type: Tautomer
Formula: C19H22N2
SMILES:   [nH]1c2c(c3CCN4CC(\C=C\c13)(C=CC4)CC)cccc2
InChI:   InChI=1/C19H22N2/c1-2-19-10-5-12-21(14-19)13-9-16-15-6-3-4-7-17(15)20-18(16)8-11-19/h3-8,10-11,20H,2,9,12-14H2,1H3/b11-8-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=253.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.399 g/mol  logS: -3.51697  SlogP: 4.00537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277255  Sterimol/B1: 2.8461  Sterimol/B2: 3.11227  Sterimol/B3: 5.45039
  Sterimol/B4: 6.9041  Sterimol/L: 12.1315 
 
 Surface and Volume Properties
  Accessible surface: 458.581  Positive charged surface: 335.445  Negative charged surface: 120.461  Volume: 279.375
  Hydrophobic surface: 391.419  Hydrophilic surface: 67.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02503199
NCID-ZINC05824101